[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C16H15Cl2NO3 — CID 9454513

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H15Cl2NO3/c1-9(22-14(21)15(2)8-16(15,17)18)13(20)11-7-19-12-6-4-3-5-10(11)12/h3-7,9,19H,8H2,1-2H3/t9-,15-/m0/s1
InChIKeyUDTYDMIPDBMINV-VFZGTOFNSA-N
MW340.21 g/mol
LogP3.87
Rot. Bonds4

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454513) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454513
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H15Cl2NO3/c1-9(22-14(21)15(2)8-16(15,17)18)13(20)11-7-19-12-6-4-3-5-10(11)12/h3-7,9,19H,8H2,1-2H3/t9-,15-/m0/s1
InChIKeyUDTYDMIPDBMINV-VFZGTOFNSA-N
XLogP3.87
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454513) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is UDTYDMIPDBMINV-VFZGTOFNSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-9(22-14(21)15(2)8-16(15,17)18)13(20)11-7-19-12-6-4-3-5-10(11)12/h3-7,9,19H,8H2,1-2H3/t9-,15-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).